5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 298672
• Molecular Formular: C12H15BN2O2
• Molecular Mass: 230.0707
• Monoisotopic Mass: 230.12265813
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cnc1)C#N
• Canonical SMILES: N#Cc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-5-9(6-14)7-15-8-10/h5,7-8H,1-4H3
• InChIKey: BOIKCRIMIQAFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• Synonyms: 3-Cyanopyridine-5-boronic acid pinacol ester; 3-CYANOPYRIDINE-5-BORONIC ACID PINACOL ESTER; 5-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile; 3-氰基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 402718-29-0; 1073353-83-9
• MDL Number: MFCD07780755
• PubChem SID: 180684203
• PubChem CID: 16414216

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4034982
• LogD (pH = 7.4): 2.4035
• Log P: 2.4035
• Molar Refractivity: 59.2778 cm^3
• Polarizability: 24.934 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%; 97%; 98%